2-methyl-4-[4-phenyl-1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole;dihydrochloride

C23H31Cl2N5S — CID 166599617

IUPAC2-methyl-4-[4-phenyl-1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole;dihydrochloride
SMILESCc1nc(C2(c3ccccc3)CCN(Cc3cc4n(n3)CCCNC4)CC2)cs1.Cl.Cl
InChIInChI=1S/C23H29N5S.2ClH/c1-18-25-22(17-29-18)23(19-6-3-2-4-7-19)8-12-27(13-9-23)16-20-14-21-15-24-10-5-11-28(21)26-20;;/h2-4,6-7,14,17,24H,5,8-13,15-16H2,1H3;2*1H
InChIKeyQQDUNECJHQHSDY-UHFFFAOYSA-N
MW480.51 g/mol
LogP4.57
Rot. Bonds4

About 2-methyl-4-[4-phenyl-1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole;dihydrochloride

2-methyl-4-[4-phenyl-1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole;dihydrochloride (PubChem CID 166599617) has the molecular formula C23H31Cl2N5S and a molecular weight of 480.51 g/mol. Its IUPAC name is 2-methyl-4-[4-phenyl-1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole;dihydrochloride.

Molecular Properties

Compound Name2-methyl-4-[4-phenyl-1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole;dihydrochloride
PubChem CID166599617
Molecular FormulaC23H31Cl2N5S
Molecular Weight480.51 g/mol
Exact Mass479.17
IUPAC Name2-methyl-4-[4-phenyl-1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole;dihydrochloride
SMILESCc1nc(C2(c3ccccc3)CCN(Cc3cc4n(n3)CCCNC4)CC2)cs1.Cl.Cl
InChIInChI=1S/C23H29N5S.2ClH/c1-18-25-22(17-29-18)23(19-6-3-2-4-7-19)8-12-27(13-9-23)16-20-14-21-15-24-10-5-11-28(21)26-20;;/h2-4,6-7,14,17,24H,5,8-13,15-16H2,1H3;2*1H
InChIKeyQQDUNECJHQHSDY-UHFFFAOYSA-N
XLogP4.57
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-phenyl-1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole;dihydrochloride?
The IUPAC name of 2-methyl-4-[4-phenyl-1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole;dihydrochloride (CID 166599617) is 2-methyl-4-[4-phenyl-1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole;dihydrochloride.
What is the SMILES notation for 2-methyl-4-[4-phenyl-1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole;dihydrochloride?
The canonical SMILES for 2-methyl-4-[4-phenyl-1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole;dihydrochloride is Cc1nc(C2(c3ccccc3)CCN(Cc3cc4n(n3)CCCNC4)CC2)cs1.Cl.Cl.
What is the InChIKey of 2-methyl-4-[4-phenyl-1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole;dihydrochloride?
The InChIKey is QQDUNECJHQHSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5S.2ClH/c1-18-25-22(17-29-18)23(19-6-3-2-4-7-19)8-12-27(13-9-23)16-20-14-21-15-24-10-5-11-28(21)26-20;;/h2-4,6-7,14,17,24H,5,8-13,15-16H2,1H3;2*1H.
What are the key properties of 2-methyl-4-[4-phenyl-1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole;dihydrochloride?
2-methyl-4-[4-phenyl-1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole;dihydrochloride has a molecular weight of 480.51 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-phenyl-1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole;dihydrochloride is sourced from PubChem (CID 166599617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).